6-imino-2,3-dihydro-1H-azepin-7-one

C6H8N2O — CID 123178649

IUPAC6-imino-2,3-dihydro-1H-azepin-7-one
SMILES[H]/N=C1\C=CCCNC1=O
InChIInChI=1S/C6H8N2O/c7-5-3-1-2-4-8-6(5)9/h1,3,7H,2,4H2,(H,8,9)/b7-5+
InChIKeyJGCUSWNXSXKWEZ-FNORWQNLSA-N
MW124.14 g/mol
LogP0.08
Rot. Bonds

About 6-imino-2,3-dihydro-1H-azepin-7-one

6-imino-2,3-dihydro-1H-azepin-7-one (PubChem CID 123178649) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 6-imino-2,3-dihydro-1H-azepin-7-one.

Molecular Properties

Compound Name6-imino-2,3-dihydro-1H-azepin-7-one
PubChem CID123178649
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name6-imino-2,3-dihydro-1H-azepin-7-one
SMILES[H]/N=C1\C=CCCNC1=O
InChIInChI=1S/C6H8N2O/c7-5-3-1-2-4-8-6(5)9/h1,3,7H,2,4H2,(H,8,9)/b7-5+
InChIKeyJGCUSWNXSXKWEZ-FNORWQNLSA-N
XLogP0.08
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,3,6,7-tetrahydro-1H-azepin-2-one
CID 12348073
N-[1-(ethylamino)propan-2-yl]-2-methyliminopent-3-enamide
CID 123673961
N-(3-aminopropyl)-2-iminobut-3-enamide
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N-[(Z)-2-methyliminopent-3-enyl]acetamide
CID 124182649
N-propan-2-yl-2H-pyrrole-5-carboxamide
CID 134452772
(Z)-N-(cyclopropylmethyl)-2-iminopent-3-enamide
CID 134479515
N-(2,3-dihydropyridin-6-ylmethyl)acetamide
CID 143023357
N-(2-aminoethyl)-2,3-dihydropyridine-6-carboxamide
CID 143114264
ethane;N-[(Z)-2-methyliminohex-3-enyl]acetamide
CID 143430516
(Z)-4-imino-N-methylpent-2-en-1-amine;N-(2-methylpropyl)acetamide;molecular hydrogen
CID 145282388
N-ethyl-2-methyl-2,3-dihydropyridine-6-carboxamide
CID 146229409
(Z)-2-imino-N-methylhex-3-enamide
CID 166884961

Frequently Asked Questions

What is the IUPAC name of 6-imino-2,3-dihydro-1H-azepin-7-one?
The IUPAC name of 6-imino-2,3-dihydro-1H-azepin-7-one (CID 123178649) is 6-imino-2,3-dihydro-1H-azepin-7-one.
What is the SMILES notation for 6-imino-2,3-dihydro-1H-azepin-7-one?
The canonical SMILES for 6-imino-2,3-dihydro-1H-azepin-7-one is [H]/N=C1\C=CCCNC1=O.
What is the InChIKey of 6-imino-2,3-dihydro-1H-azepin-7-one?
The InChIKey is JGCUSWNXSXKWEZ-FNORWQNLSA-N. The full InChI is InChI=1S/C6H8N2O/c7-5-3-1-2-4-8-6(5)9/h1,3,7H,2,4H2,(H,8,9)/b7-5+.
What are the key properties of 6-imino-2,3-dihydro-1H-azepin-7-one?
6-imino-2,3-dihydro-1H-azepin-7-one has a molecular weight of 124.14 g/mol, XLogP of 0.08, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-2,3-dihydro-1H-azepin-7-one is sourced from PubChem (CID 123178649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).